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Kinetic modeling of the methanol to olefins process, 1 : model formulation

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Organization
Abstract
Detailed kinetic models at the elementary step level have been formulated for the methanol to olefins (MTO) process over HZSM-5 catalyst with a Si/A1 ratio of 200. Starting from plausible mechanisms, the formation of primary products has been modeled rigorously by means of the Hougen-Watson formalism. The formation of higher olefins has been expressed in terms of carbenium ion mechanisms. A computer algorithm has been used to generate the reaction network. The rate coefficient of each elementary step has been formulated according to the single-event approach. The number of single events for each elementary step was calculated from the structure of the activated complex determined by quantum chemical calculations. Activation energies for each elementary step were obtained through the Evans-Polanyi relation that accounts for the various energy levels of carbenium ions and olefin isomers. The single-event kinetics combined with the Evans-Polanyi relation provides a tremendous reduction of the number of parameters to be estimated. Thermodynamic constraints further restrict the number of independent parameters to 33.
Keywords
DIMETHYL ETHER, RATE PARAMETERS, LIGHT ALKENES, CONVERSION, ZEOLITE, ZSM-5, HYDROCARBONS, CATALYSTS, MECHANISM, HZSM-5

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MLA
Park, TY, and Gilbert Froment. “Kinetic Modeling of the Methanol to Olefins Process, 1 : Model Formulation.” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 40.20 (2001): 4172–4186. Print.
APA
Park, TY, & Froment, G. (2001). Kinetic modeling of the methanol to olefins process, 1 : model formulation. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 40(20), 4172–4186.
Chicago author-date
Park, TY, and Gilbert Froment. 2001. “Kinetic Modeling of the Methanol to Olefins Process, 1 : Model Formulation.” Industrial & Engineering Chemistry Research 40 (20): 4172–4186.
Chicago author-date (all authors)
Park, TY, and Gilbert Froment. 2001. “Kinetic Modeling of the Methanol to Olefins Process, 1 : Model Formulation.” Industrial & Engineering Chemistry Research 40 (20): 4172–4186.
Vancouver
1.
Park T, Froment G. Kinetic modeling of the methanol to olefins process, 1 : model formulation. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH. 2001;40(20):4172–86.
IEEE
[1]
T. Park and G. Froment, “Kinetic modeling of the methanol to olefins process, 1 : model formulation,” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, vol. 40, no. 20, pp. 4172–4186, 2001.
@article{169730,
  abstract     = {Detailed kinetic models at the elementary step level have been formulated for the methanol to olefins (MTO) process over HZSM-5 catalyst with a Si/A1 ratio of 200. Starting from plausible mechanisms, the formation of primary products has been modeled rigorously by means of the Hougen-Watson formalism. The formation of higher olefins has been expressed in terms of carbenium ion mechanisms. A computer algorithm has been used to generate the reaction network. The rate coefficient of each elementary step has been formulated according to the single-event approach. The number of single events for each elementary step was calculated from the structure of the activated complex determined by quantum chemical calculations. Activation energies for each elementary step were obtained through the Evans-Polanyi relation that accounts for the various energy levels of carbenium ions and olefin isomers. The single-event kinetics combined with the Evans-Polanyi relation provides a tremendous reduction of the number of parameters to be estimated. Thermodynamic constraints further restrict the number of independent parameters to 33.},
  author       = {Park, TY and Froment, Gilbert},
  issn         = {0888-5885},
  journal      = {INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH},
  keywords     = {DIMETHYL ETHER,RATE PARAMETERS,LIGHT ALKENES,CONVERSION,ZEOLITE,ZSM-5,HYDROCARBONS,CATALYSTS,MECHANISM,HZSM-5},
  language     = {eng},
  number       = {20},
  pages        = {4172--4186},
  title        = {Kinetic modeling of the methanol to olefins process, 1 : model formulation},
  url          = {http://dx.doi.org/10.1021/ie0008530},
  volume       = {40},
  year         = {2001},
}

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